ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C21H33IN4O3 — CID 111982722

About ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111982722) has the molecular formula C21H33IN4O3 and a molecular weight of 516.42 g/mol. Its IUPAC name is ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• PubChem CID: 111982722
• Molecular Formula: C21H33IN4O3
• Molecular Weight: 516.42 g/mol
• Exact Mass: 516.16
• IUPAC Name: ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
• SMILES: C=CCOc1ccccc1C/N=C(\NCC)NCC(NC(=O)OCC)C1CC1.I
• InChI: InChI=1S/C21H32N4O3.HI/c1-4-13-28-19-10-8-7-9-17(19)14-23-20(22-5-2)24-15-18(16-11-12-16)25-21(26)27-6-3;/h4,7-10,16,18H,1,5-6,11-15H2,2-3H3,(H,25,26)(H2,22,23,24);1H
• InChIKey: NPAANTNVOSGKAF-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The IUPAC name of ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111982722) is ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

What is the SMILES notation for ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The canonical SMILES for ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCC(NC(=O)OCC)C1CC1.I.

What is the InChIKey of ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

The InChIKey is NPAANTNVOSGKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3.HI/c1-4-13-28-19-10-8-7-9-17(19)14-23-20(22-5-2)24-15-18(16-11-12-16)25-21(26)27-6-3;/h4,7-10,16,18H,1,5-6,11-15H2,2-3H3,(H,25,26)(H2,22,23,24);1H.

What are the key properties of ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?

ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 516.42 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111982722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).